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Theorie der chemischen Dynamik:
Molekulardynamik

Sommersemester 2017

Lecture: Tuesday 12:00-14:00h (c. t.) in room E0.013.
Credit points: 3.

This seminar is intended for students (incl. PhD students) who want to apply theoretical and computational methods for chemical reaction dynamics in their scientific work. Successfully passed quantum chemistry I exams (TC3 or similar qualifications) are required.

Tummeling process in the NH3 double well

Table of contents

  • Parameterization of force fields
  • Classical molecular dynamics: Algorithms, starting conditions, boundary conditions, correlation functions, ...
  • Description of the molecular surrounding: QM/MM
  • On-the-fly dynamics
  • Combined Marcus-Smoluchowski model for the microscopic description of electron transfer
Hands-on Sessions:
  • MM calculations with standard program packages
  • Introduction to MatLab
  • Practical implementation of the classical dynamics of a Lennard-Jones-Fluid
Recommended Textbooks:
  • D. Frenkel, B. Smit, Understanding Molecular Simulation - From Algorithms to Applications, Academic Press (2002), ISBN 0-12-267351-4.
  • A. R. Leech, Molecular Modelling - Principles and Applications, Prentice Hall (2001), ISBN 0-582-38210-6.
  • M. Griebel, S. Knapek, G. Zumbusch, A. Caglar, Numerische Simulationen in der Moleküldynamik, Springer (2004), ISBN 3-540-41856-3.
  • T. Schlick, Molecular Modeling and Simulation - An Interdisciplinary Guide, Academic Press (2002), ISBN 0-387-95404-X.

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